tert-butyl N-[[(2S,3S)-10-formyl-3-methyl-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylcarbamate

C22H32N2O5 — CID 90063140

About tert-butyl N-[[(2S,3S)-10-formyl-3-methyl-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylcarbamate

tert-butyl N-[[(2S,3S)-10-formyl-3-methyl-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylcarbamate (PubChem CID 90063140) has the molecular formula C22H32N2O5 and a molecular weight of 404.51 g/mol. Its IUPAC name is tert-butyl N-[[(2S,3S)-10-formyl-3-methyl-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[(2S,3S)-10-formyl-3-methyl-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylcarbamate
• PubChem CID: 90063140
• Molecular Formula: C22H32N2O5
• Molecular Weight: 404.51 g/mol
• Exact Mass: 404.23
• IUPAC Name: tert-butyl N-[[(2S,3S)-10-formyl-3-methyl-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylcarbamate
• SMILES: CC(C)N1C[C@H](C)[C@@H](CN(C)C(=O)OC(C)(C)C)Oc2c(C=O)cccc2C1=O
• InChI: InChI=1S/C22H32N2O5/c1-14(2)24-11-15(3)18(12-23(7)21(27)29-22(4,5)6)28-19-16(13-25)9-8-10-17(19)20(24)26/h8-10,13-15,18H,11-12H2,1-7H3/t15-,18+/m0/s1
• InChIKey: SABMIMHAFDHUQO-MAUKXSAKSA-N
• XLogP: 3.61
• TPSA: 76.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.51
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2S,3S)-10-formyl-3-methyl-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[[(2S,3S)-10-formyl-3-methyl-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylcarbamate (CID 90063140) is tert-butyl N-[[(2S,3S)-10-formyl-3-methyl-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[[(2S,3S)-10-formyl-3-methyl-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[[(2S,3S)-10-formyl-3-methyl-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylcarbamate is CC(C)N1C[C@H](C)[C@@H](CN(C)C(=O)OC(C)(C)C)Oc2c(C=O)cccc2C1=O.

What is the InChIKey of tert-butyl N-[[(2S,3S)-10-formyl-3-methyl-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylcarbamate?

The InChIKey is SABMIMHAFDHUQO-MAUKXSAKSA-N. The full InChI is InChI=1S/C22H32N2O5/c1-14(2)24-11-15(3)18(12-23(7)21(27)29-22(4,5)6)28-19-16(13-25)9-8-10-17(19)20(24)26/h8-10,13-15,18H,11-12H2,1-7H3/t15-,18+/m0/s1.

What are the key properties of tert-butyl N-[[(2S,3S)-10-formyl-3-methyl-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylcarbamate?

tert-butyl N-[[(2S,3S)-10-formyl-3-methyl-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylcarbamate has a molecular weight of 404.51 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[(2S,3S)-10-formyl-3-methyl-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 90063140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).